material

BN

ID:

mp-984

DOI:

10.17188/1281942


Tags: Boron nitride - h, nanostructured Boron nitride Boron nitride - hexagonal Boron nitride - LT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.472 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.96 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.481 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.004 136.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 38.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 21.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 38.3
AlN (mp-661) <1 0 0> <1 0 0> 0.009 77.5
AlN (mp-661) <1 1 0> <1 0 1> 0.011 80.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.011 71.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 71.1
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.029 161.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.034 240.5
CdS (mp-672) <1 0 1> <1 0 1> 0.053 261.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.057 135.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 193.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.063 161.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.063 174.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.064 167.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.066 169.5
Si (mp-149) <1 1 0> <1 1 0> 0.070 167.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.072 174.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.073 201.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.073 203.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.076 185.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.078 114.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.080 193.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.085 167.7
C (mp-66) <1 0 0> <1 0 0> 0.092 38.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.096 161.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.100 193.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.102 71.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.105 174.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.112 154.9
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.112 268.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.113 154.9
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.113 268.3
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.115 221.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.116 235.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.117 65.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.118 181.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.120 268.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.120 154.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.121 193.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.125 135.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.131 87.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.137 96.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.142 153.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.147 65.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.147 154.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.150 161.0
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.154 167.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
734 164 1 0 0 0
164 734 1 0 0 0
1 1 5 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 285
Compliance Tensor Sij (10-12Pa-1)
1.4 -0.3 -0.2 0 0 0
-0.3 1.4 -0.2 0 0 0
-0.2 -0.2 205.4 0 0 0
0 0 0 485.2 0 0
0 0 0 0 485.2 0
0 0 0 0 0 3.5
Shear Modulus GV
145 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
217.14
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.26 0.00 0.00
0.00 4.26 -0.00
-0.00 0.00 2.18
Dielectric Tensor εij (total)
5.83 -0.00 -0.00
-0.00 5.83 0.00
-0.00 0.00 2.37
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.57
Polycrystalline dielectric constant εpoly
(total)
4.68
Refractive Index n
1.89
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: B N
Final Energy/Atom
-8.7870 eV
Corrected Energy
-35.1482 eV
-35.1482 eV = -35.1482 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24644
  • 240999
  • 35538
  • 162870
  • 167799
  • 240996
  • 168892
  • 168893
  • 168894

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)